1-methyl-3-oxocyclopentane-1-carbonitrile

C7H9NO — CID 59050047

IUPAC1-methyl-3-oxocyclopentane-1-carbonitrile
SMILESCC1(C#N)CCC(=O)C1
InChIInChI=1S/C7H9NO/c1-7(5-8)3-2-6(9)4-7/h2-4H2,1H3
InChIKeyOOGKBJYFGKSSNR-UHFFFAOYSA-N
MW123.15 g/mol
LogP1.27
Rot. Bonds

About 1-methyl-3-oxocyclopentane-1-carbonitrile

1-methyl-3-oxocyclopentane-1-carbonitrile (PubChem CID 59050047) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-methyl-3-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-oxocyclopentane-1-carbonitrile
PubChem CID59050047
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-methyl-3-oxocyclopentane-1-carbonitrile
SMILESCC1(C#N)CCC(=O)C1
InChIInChI=1S/C7H9NO/c1-7(5-8)3-2-6(9)4-7/h2-4H2,1H3
InChIKeyOOGKBJYFGKSSNR-UHFFFAOYSA-N
XLogP1.27
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-methyl-3-oxocyclopentane-1-carbonitrile (CID 59050047) is 1-methyl-3-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-methyl-3-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-methyl-3-oxocyclopentane-1-carbonitrile is CC1(C#N)CCC(=O)C1.
What is the InChIKey of 1-methyl-3-oxocyclopentane-1-carbonitrile?
The InChIKey is OOGKBJYFGKSSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-7(5-8)3-2-6(9)4-7/h2-4H2,1H3.
What are the key properties of 1-methyl-3-oxocyclopentane-1-carbonitrile?
1-methyl-3-oxocyclopentane-1-carbonitrile has a molecular weight of 123.15 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 59050047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).